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Comparison of Interatomic Potentials for Molecular Dynamics Simulation of Copper Nanoparticle Cold Spray Deposition

Adam Winschel
Department of Material Science and Engineering, University of Tennessee

This page presents molecular dynamics simulations of a copper nanoparticle impacting a copper substrate under conditions representative of the cold spray additive manufacturing process. Three interatomic potentials are compared: the EAM potential of Mishin et al.1, the EAM potential of Foiles, Baskes, and Daw2, and the MEAM potential of Sharifi and Wick.3

Cold spray is a solid-state deposition process in which metal particles are accelerated to high velocities and deposited onto a substrate, offering advantages over conventional thermal spray methods by reducing oxidation and thermal degradation. In this study, molecular dynamics simulations were performed using LAMMPS4 to investigate the impact of a copper nanoparticle on a copper substrate across impact velocities of 700 and 900 m/s, particle radii of 10 and 20 Å, and impact angles of 0, 15, and 30 degrees from the surface normal. The particle temperature was set to 700 K and the substrate was equilibrated to 300 K. All three potentials predicted a surface adhesion outcome in which the particle retained its spherical geometry upon contact with the substrate. The Sharifi and Wick MEAM potential produced peak changes in potential energy approximately double those of the Mishin EAM potential, indicating a stronger predicted energetic response at the particle-substrate interface despite similar post-impact morphology.

Interactive Structures

Initial Configuration (Pre-Impact)

The initial state of the simulation showing the copper nanoparticle positioned above the copper substrate prior to impact. Use your mouse to rotate, zoom, and pan the structure.


Post-Impact Configuration

The final state of the simulation showing the copper nanoparticle after impact with the substrate. Surface adhesion is observed with the particle retaining the majority of its original spherical geometry.


Color Legend:

  • orange-brown = copper substrate atoms (type 1)
  • blue = copper nanoparticle atoms (type 2)

References

[1] Y. Mishin, M.J. Mehl, D.A. Papaconstantopoulos, A.F. Voter, and J.D. Kress (2001), "Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations", Physical Review B 63(22), 224106. DOI: 10.1103/physrevb.63.224106.

[2] S.M. Foiles, M.I. Baskes, and M.S. Daw (1986), "Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys", Physical Review B 33(12), 7983. DOI: 10.1103/physrevb.33.7983.

[3] S. Sharifi and C.D. Wick (2025), "Developing MEAM interatomic potentials for the Cu-Ni system", Computational Materials Science 248, 113595. DOI: 10.1016/j.commatsci.2024.113595.

[4] A. Stukowski, Modelling Simul. Mater. Sci. Eng. 18, 015012 (2010).

[5] LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales, A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, S. J. Plimpton, Comp Phys Comm, 271 (2022) 10817.

posted: May 2026.
updated: May 2026.